5-(thiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase编号: 253459
• 分子式: C14H8F3N3O2S
• 平均质量: 339.2924296
• 单一同位素质量: 339.02893217
• SMILES: n1c(nn(c1c1sccc1)c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(n1)c1cccs1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F3N3O2S/c15-14(16,17)8-3-1-4-9(7-8)20-12(10-5-2-6-23-10)18-11(19-20)13(21)22/h1-7H,(H,21,22)
• InChIKey: XDUALWDFCVYFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(thiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC传统名: 5-(thiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylic acid
• 别名: 5-thien-2-yl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid

登记号

• MDL号: MFCD09040522
• PubChem SID: 164309369
• PubChem CID: 16227834

理论计算性质

• Acid pKa: 2.7565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4778059
• LogD (pH = 7.4): 0.61040884
• Log P: 4.1645174
• 摩尔折射率: 88.4761 cm^3
• 极化性: 29.016901 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.012

产品相关信息

• 纯度: 95%